(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine

C9H12F3NO — CID 123292821

IUPAC(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine
SMILES[H]/N=C(C(=C/C)\OC)/C(=C\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5,13H,1-3H3/b6-4+,7-5+,13-8-
InChIKeyGZPBCZCKWJEHKB-ZYWGCECKSA-N
MW207.19 g/mol
LogP3.06
Rot. Bonds3

About (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine

(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine (PubChem CID 123292821) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine.

Molecular Properties

Compound Name(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine
PubChem CID123292821
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine
SMILES[H]/N=C(C(=C/C)\OC)/C(=C\C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5,13H,1-3H3/b6-4+,7-5+,13-8-
InChIKeyGZPBCZCKWJEHKB-ZYWGCECKSA-N
XLogP3.06
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-[(Z)-but-2-enylidene]-5-fluoro-2-methoxycyclohexa-2,4-dien-1-imine
CID 118357356
(6Z)-6-(fluoromethylidene)-2-methoxy-4-methylcyclohexa-2,4-dien-1-imine
CID 169233924
[(Z)-6,6,6-trifluoro-5-methoxyhex-4-en-3-ylidene]azanium
CID 176670551
(Z)-6,6,6-trifluoro-5-methoxyhex-4-en-3-imine
CID 176670552

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine?
The IUPAC name of (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine (CID 123292821) is (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine.
What is the SMILES notation for (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine?
The canonical SMILES for (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine is [H]/N=C(C(=C/C)\OC)/C(=C\C)C(F)(F)F.
What is the InChIKey of (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine?
The InChIKey is GZPBCZCKWJEHKB-ZYWGCECKSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-4-6(9(10,11)12)8(13)7(5-2)14-3/h4-5,13H,1-3H3/b6-4+,7-5+,13-8-.
What are the key properties of (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine?
(2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine has a molecular weight of 207.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-methoxy-5-(trifluoromethyl)hepta-2,5-dien-4-imine is sourced from PubChem (CID 123292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).